# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 10:39:18 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: 7-{[2-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-9H-carbazol-9-yl]methyl}naphthalene-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=N)N1CCC(CC1)Oc2ccc3c(c2)n(Cc4ccc5ccc(cc5c4)C(N)=N)c6ccccc36
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 806  806  7-{[2-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-9H-carbazol-9-yl]methyl}naphthalene-2-carboximidamide  ligand  68  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_806
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 806  N1    N  N     0  -0.655  -4.2951  -2.0732   3.4968
 806  C1    C  C     0   0.320  -3.8822  -0.8662   3.5877
 806  N2    N  NH2   0  -0.841  -3.8618  -0.0975   4.7148
 806  C2    C  CR6   0   0.039  -3.4148  -0.1834   2.3478
 806  C3    C  CR16  0  -0.340  -2.8271  -0.9210   1.3502
 806  C4    C  CR66  0   0.152  -2.3446  -0.3068   0.1746
 806  C5    C  CR16  0  -0.392  -1.6886  -1.0489  -0.8364
 806  C6    C  CR6   0   0.111  -1.1920  -0.4400  -1.9567
 806  C7    C  CR16  0  -0.273  -1.3470   0.9578  -2.1132
 806  C8    C  CR16  0  -0.297  -1.9790   1.7020  -1.1577
 806  C9    C  CR66  0   0.101  -2.4884   1.0940   0.0147
 806  C10   C  CR16  0  -0.303  -3.1211   1.8318   1.0397
 806  C11   C  CR16  0  -0.287  -3.5643   1.2138   2.1770
 806  C12   C  CH2   0  -0.402  -0.4729  -1.2456  -3.0093
 806  N21   N  NR5   0  -0.641   0.8231  -0.7008  -3.3416
 806  C21   C  CR56  0   0.348   1.2488  -0.2877  -4.5879
 806  C22   C  CR56  0   0.067   2.5917   0.1350  -4.4970
 806  C23   C  CR56  0   0.040   2.9801  -0.0335  -3.1214
 806  C24   C  CR56  0   0.386   1.8582  -0.5501  -2.4502
 806  C25   C  CR16  0  -0.360   4.1468   0.2082  -2.4005
 806  C26   C  CR16  0  -0.362   4.1695  -0.0352  -1.0405
 806  C27   C  CR6   0   0.371   3.0347  -0.5405  -0.3851
 806  C28   C  CR16  0  -0.419   1.8719  -0.8257  -1.0872
 806  C29   C  CR16  0  -0.374   3.2498   0.6024  -5.6310
 806  C30   C  CR16  0  -0.272   2.5667   0.6424  -6.8352
 806  C31   C  CR16  0  -0.272   1.2355   0.2208  -6.9106
 806  C32   C  CR16  0  -0.321   0.5588  -0.2480  -5.7952
 806  O     O  O2    0  -0.502   3.1457  -0.7303   0.9527
 806  C41   C  CH1   0   0.028   1.9782  -0.5721   1.7512
 806  C42   C  CH2   0  -0.459   2.3214  -0.9265   3.1804
 806  C43   C  CH2   0  -0.307   1.0811  -0.8079   4.0534
 806  N41   N  NT    0  -0.449   0.4497   0.5064   3.9614
 806  C44   C  CH2   0  -0.327   0.2326   0.9920   2.6062
 806  C45   C  CH2   0  -0.475   1.4594   0.8535   1.7218
 806  C46   C  C     0   0.442  -0.4540   0.8805   4.9262
 806  N42   N  N     0  -0.696  -1.3746   1.7676   4.7987
 806  C47   C  CH3   0  -0.768  -0.3537   0.1977   6.2623
 806  HN1   H  H     0   0.321  -4.5437  -2.4439   4.4105
 806  HN21  H  HNH2  0   0.383  -4.0445  -0.5720   5.5853
 806  HN22  H  HNH2  0   0.405  -3.1558   0.6294   4.7948
 806  H3    H  HCR6  0   0.253  -2.7083  -1.9903   1.4744
 806  H5    H  HCR6  0   0.262  -1.5656  -2.1182  -0.7003
 806  H7    H  HCR6  0   0.256  -0.9554   1.4443  -2.9987
 806  H8    H  HCR6  0   0.258  -2.0920   2.7715  -1.2882
 806  H10   H  HCR6  0   0.259  -3.2511   2.9003   0.9189
 806  H11   H  HCR6  0   0.264  -4.0533   1.8012   2.9431
 806  H121  H  HCH2  0   0.290  -1.0671  -1.2791  -3.9229
 806  H122  H  HCH2  0   0.281  -0.3641  -2.2803  -2.6738
 806  H25   H  HCR6  0   0.250   5.0283   0.6032  -2.8899
 806  H26   H  HCR6  0   0.259   5.0602   0.1748  -0.4624
 806  H28   H  HCR6  0   0.284   0.9985  -1.2289  -0.5978
 806  H29   H  HCR6  0   0.246   4.2810   0.9287  -5.5731
 806  H30   H  HCR6  0   0.251   3.0644   1.0007  -7.7265
 806  H31   H  HCR6  0   0.255   0.7183   0.2584  -7.8606
 806  H32   H  HCR6  0   0.263  -0.4718  -0.5672  -5.8793
 806  H41   H  HCH1  0   0.219   1.1881  -1.2559   1.4128
 806  H421  H  HCH2  0   0.241   3.1063  -0.2614   3.5514
 806  H422  H  HCH2  0   0.260   2.6897  -1.9518   3.2529
 806  H431  H  HCH2  0   0.276   1.3734  -1.0022   5.0818
 806  H432  H  HCH2  0   0.230   0.3658  -1.5941   3.7755
 806  H441  H  HCH2  0   0.248  -0.6098   0.4612   2.1471
 806  H442  H  HCH2  0   0.255  -0.0293   2.0488   2.6343
 806  H451  H  HCH2  0   0.244   2.2500   1.5299   2.0590
 806  H452  H  HCH2  0   0.259   1.1712   1.1569   0.7131
 806  HN42  H  H     0   0.334  -1.4185   2.1669   3.8684
 806  H471  H  HCH3  0   0.265  -1.0338   0.6836   6.9559
 806  H472  H  HCH3  0   0.259  -0.6327  -0.8553   6.1946
 806  H473  H  HCH3  0   0.259   0.6554   0.2455   6.6722

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 806  N1   C1    double    1.279  0.020  1.279
 806  N1   HN1   single    0.890  0.020  1.040
 806  C1   N2    single    1.364  0.020  1.364
 806  C1   C2    single    1.491  0.020  1.491
 806  N2   HN21  single    0.890  0.020  1.040
 806  N2   HN22  single    0.890  0.020  1.040
 806  C2   C3    aromatic  1.373  0.020  1.373
 806  C2   C11   aromatic  1.415  0.020  1.415
 806  C3   C4    aromatic  1.411  0.020  1.411
 806  C3   H3    single    0.930  0.020  1.080
 806  C4   C5    aromatic  1.415  0.020  1.415
 806  C4   C9    aromatic  1.417  0.020  1.417
 806  C5   C6    aromatic  1.368  0.020  1.368
 806  C5   H5    single    0.930  0.020  1.080
 806  C6   C7    aromatic  1.415  0.020  1.415
 806  C6   C12   single    1.508  0.020  1.508
 806  C7   C8    aromatic  1.366  0.020  1.366
 806  C7   H7    single    0.930  0.020  1.080
 806  C8   C9    aromatic  1.416  0.020  1.416
 806  C8   H8    single    0.930  0.020  1.080
 806  C9   C10   aromatic  1.413  0.020  1.413
 806  C10  C11   aromatic  1.368  0.020  1.368
 806  C10  H10   single    0.930  0.020  1.080
 806  C11  H11   single    0.930  0.020  1.080
 806  C12  N21   single    1.445  0.020  1.445
 806  C12  H121  single    0.970  0.020  1.090
 806  C12  H122  single    0.970  0.020  1.090
 806  N21  C21   aromatic  1.380  0.020  1.380
 806  N21  C24   aromatic  1.374  0.020  1.374
 806  C21  C22   aromatic  1.411  0.020  1.411
 806  C21  C32   aromatic  1.391  0.020  1.391
 806  C22  C23   aromatic  1.439  0.020  1.439
 806  C22  C29   aromatic  1.392  0.020  1.392
 806  C23  C24   aromatic  1.406  0.020  1.406
 806  C23  C25   aromatic  1.393  0.020  1.393
 806  C24  C28   aromatic  1.391  0.020  1.391
 806  C25  C26   aromatic  1.382  0.020  1.382
 806  C25  H25   single    0.930  0.020  1.080
 806  C26  C27   aromatic  1.404  0.020  1.404
 806  C26  H26   single    0.930  0.020  1.080
 806  C27  C28   aromatic  1.388  0.020  1.388
 806  C27  O     single    1.356  0.020  1.356
 806  C28  H28   single    0.930  0.020  1.080
 806  C29  C30   aromatic  1.385  0.020  1.385
 806  C29  H29   single    0.930  0.020  1.080
 806  C30  C31   aromatic  1.398  0.020  1.398
 806  C30  H30   single    0.930  0.020  1.080
 806  C31  C32   aromatic  1.386  0.020  1.386
 806  C31  H31   single    0.930  0.020  1.080
 806  C32  H32   single    0.930  0.020  1.080
 806  O    C41   single    1.423  0.020  1.423
 806  C41  C42   single    1.512  0.020  1.512
 806  C41  C45   single    1.517  0.020  1.517
 806  C41  H41   single    0.970  0.020  1.090
 806  C42  C43   single    1.521  0.020  1.521
 806  C42  H421  single    0.970  0.020  1.090
 806  C42  H422  single    0.970  0.020  1.090
 806  C43  N41   single    1.461  0.020  1.461
 806  C43  H431  single    0.970  0.020  1.090
 806  C43  H432  single    0.970  0.020  1.090
 806  N41  C44   single    1.456  0.020  1.456
 806  N41  C46   single    1.374  0.020  1.374
 806  C44  C45   single    1.519  0.020  1.519
 806  C44  H441  single    0.970  0.020  1.090
 806  C44  H442  single    0.970  0.020  1.090
 806  C45  H451  single    0.970  0.020  1.090
 806  C45  H452  single    0.970  0.020  1.090
 806  C46  N42   double    1.285  0.020  1.285
 806  C46  C47   single    1.504  0.020  1.504
 806  N42  HN42  single    0.890  0.020  1.040
 806  C47  H471  single    0.970  0.020  1.090
 806  C47  H472  single    0.970  0.020  1.090
 806  C47  H473  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 806  HN1   N1   C1    111.05  3.000
 806  C2    C1   N2    115.11  3.000
 806  C2    C1   N1    118.32  3.000
 806  N2    C1   N1    126.53  3.000
 806  HN22  N2   HN21  113.24  3.000
 806  HN22  N2   C1    118.58  3.000
 806  HN21  N2   C1    116.45  3.000
 806  C11   C2   C3    119.20  3.000
 806  C11   C2   C1    121.29  3.000
 806  C3    C2   C1    119.51  3.000
 806  H3    C3   C4    119.19  3.000
 806  H3    C3   C2    119.61  3.000
 806  C4    C3   C2    121.18  3.000
 806  C9    C4   C5    118.99  3.000
 806  C9    C4   C3    119.30  3.000
 806  C5    C4   C3    121.69  3.000
 806  H5    C5   C6    120.01  3.000
 806  H5    C5   C4    118.66  3.000
 806  C6    C5   C4    121.31  3.000
 806  C12   C6   C7    120.18  3.000
 806  C12   C6   C5    120.45  3.000
 806  C7    C6   C5    119.36  3.000
 806  H7    C7   C8    119.62  3.000
 806  H7    C7   C6    119.62  3.000
 806  C8    C7   C6    120.76  3.000
 806  H8    C8   C9    119.10  3.000
 806  H8    C8   C7    120.12  3.000
 806  C9    C8   C7    120.78  3.000
 806  C10   C9   C8    122.53  3.000
 806  C10   C9   C4    118.68  3.000
 806  C8    C9   C4    118.79  3.000
 806  H10   C10  C11   119.97  3.000
 806  H10   C10  C9    119.21  3.000
 806  C11   C10  C9    120.82  3.000
 806  H11   C11  C10   119.32  3.000
 806  H11   C11  C2    119.87  3.000
 806  C10   C11  C2    120.80  3.000
 806  H122  C12  H121  106.39  3.000
 806  H122  C12  N21   109.77  3.000
 806  H121  C12  N21   107.93  3.000
 806  H122  C12  C6    109.81  3.000
 806  H121  C12  C6    109.96  3.000
 806  N21   C12  C6    112.77  3.000
 806  C24   N21  C21   108.70  3.000
 806  C24   N21  C12   124.60  3.000
 806  C21   N21  C12   126.68  3.000
 806  C32   C21  C22   121.30  3.000
 806  C32   C21  N21   129.73  3.000
 806  C22   C21  N21   108.97  3.000
 806  C29   C22  C23   133.65  3.000
 806  C29   C22  C21   119.88  3.000
 806  C23   C22  C21   106.46  3.000
 806  C25   C23  C24   119.03  3.000
 806  C25   C23  C22   134.47  3.000
 806  C24   C23  C22   106.50  3.000
 806  C28   C24  C23   122.20  3.000
 806  C28   C24  N21   128.42  3.000
 806  C23   C24  N21   109.37  3.000
 806  H25   C25  C26   119.71  3.000
 806  H25   C25  C23   120.76  3.000
 806  C26   C25  C23   119.52  3.000
 806  H26   C26  C27   119.04  3.000
 806  H26   C26  C25   120.34  3.000
 806  C27   C26  C25   120.62  3.000
 806  O     C27  C28   122.61  3.000
 806  O     C27  C26   116.40  3.000
 806  C28   C27  C26   120.98  3.000
 806  H28   C28  C27   121.69  3.000
 806  H28   C28  C24   120.70  3.000
 806  C27   C28  C24   117.60  3.000
 806  H29   C29  C30   120.48  3.000
 806  H29   C29  C22   120.52  3.000
 806  C30   C29  C22   119.00  3.000
 806  H30   C30  C31   119.56  3.000
 806  H30   C30  C29   119.93  3.000
 806  C31   C30  C29   120.51  3.000
 806  H31   C31  C32   119.00  3.000
 806  H31   C31  C30   119.45  3.000
 806  C32   C31  C30   121.55  3.000
 806  H32   C32  C31   120.14  3.000
 806  H32   C32  C21   122.10  3.000
 806  C31   C32  C21   117.77  3.000
 806  C41   O    C27   118.09  3.000
 806  H41   C41  C45   109.45  3.000
 806  H41   C41  C42   107.98  3.000
 806  C45   C41  C42   108.43  3.000
 806  H41   C41  O     110.37  3.000
 806  C45   C41  O     111.96  3.000
 806  C42   C41  O     108.54  3.000
 806  H422  C42  H421  107.85  3.000
 806  H422  C42  C43   108.06  3.000
 806  H421  C42  C43   110.06  3.000
 806  H422  C42  C41   111.07  3.000
 806  H421  C42  C41   109.94  3.000
 806  C43   C42  C41   109.82  3.000
 806  H432  C43  H431  106.66  3.000
 806  H432  C43  N41   110.27  3.000
 806  H431  C43  N41   109.67  3.000
 806  H432  C43  C42   109.26  3.000
 806  H431  C43  C42   108.05  3.000
 806  N41   C43  C42   112.72  3.000
 806  C46   N41  C44   117.70  3.000
 806  C46   N41  C43   119.01  3.000
 806  C44   N41  C43   115.03  3.000
 806  H442  C44  H441  107.21  3.000
 806  H442  C44  C45   107.32  3.000
 806  H441  C44  C45   109.43  3.000
 806  H442  C44  N41   109.60  3.000
 806  H441  C44  N41   110.05  3.000
 806  C45   C44  N41   113.03  3.000
 806  H452  C45  H451  107.69  3.000
 806  H452  C45  C44   107.42  3.000
 806  H451  C45  C44   110.36  3.000
 806  H452  C45  C41   111.66  3.000
 806  H451  C45  C41   109.14  3.000
 806  C44   C45  C41   110.52  3.000
 806  C47   C46  N42   116.71  3.000
 806  C47   C46  N41   117.16  3.000
 806  N42   C46  N41   126.13  3.000
 806  HN42  N42  C46   113.22  3.000
 806  H473  C47  H472  107.60  3.000
 806  H473  C47  H471  108.66  3.000
 806  H472  C47  H471  108.13  3.000
 806  H473  C47  C46   112.08  3.000
 806  H472  C47  C46   111.46  3.000
 806  H471  C47  C46   108.81  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 806  CONST_01  C5    C4   C3   C2    180.00   0.0  0
 806  CONST_02  C9    C4   C3   C2      0.00   0.0  0
 806  CONST_03  C9    C10  C11  C2      0.00   0.0  0
 806  CONST_04  C10   C11  C2   C3      0.00   0.0  0
 806  CONST_05  C6    C5   C4   C3    180.00   0.0  0
 806  CONST_06  C8    C9   C4   C3    180.00   0.0  0
 806  CONST_07  C10   C9   C4   C3      0.00   0.0  0
 806  CONST_08  C11   C2   C3   C4      0.00   0.0  0
 806  CONST_09  C7    C6   C5   C4      0.00   0.0  0
 806  CONST_10  C7    C8   C9   C4      0.00   0.0  0
 806  CONST_11  C11   C10  C9   C4      0.00   0.0  0
 806  CONST_12  C8    C9   C4   C5      0.00   0.0  0
 806  CONST_13  C10   C9   C4   C5    180.00   0.0  0
 806  CONST_14  C8    C7   C6   C5      0.00   0.0  0
 806  CONST_15  C9    C4   C5   C6      0.00   0.0  0
 806  CONST_16  C9    C8   C7   C6      0.00   0.0  0
 806  CONST_17  C10   C9   C8   C7    180.00   0.0  0
 806  CONST_18  C11   C10  C9   C8    180.00   0.0  0
 806  CONST_19  C23   C22  C21  N21     0.00   0.0  0
 806  CONST_20  C29   C22  C21  N21   180.00   0.0  0
 806  CONST_21  C31   C32  C21  N21   180.00   0.0  0
 806  CONST_22  C22   C23  C24  N21     0.00   0.0  0
 806  CONST_23  C25   C23  C24  N21   180.00   0.0  0
 806  CONST_24  C27   C28  C24  N21   180.00   0.0  0
 806  CONST_25  C23   C24  N21  C21     0.00   0.0  0
 806  CONST_26  C28   C24  N21  C21   180.00   0.0  0
 806  CONST_27  C24   C23  C22  C21     0.00   0.0  0
 806  CONST_28  C25   C23  C22  C21   180.00   0.0  0
 806  CONST_29  C30   C29  C22  C21     0.00   0.0  0
 806  CONST_30  C30   C31  C32  C21     0.00   0.0  0
 806  CONST_31  C24   N21  C21  C22     0.00   0.0  0
 806  CONST_32  C31   C32  C21  C22     0.00   0.0  0
 806  CONST_33  C28   C24  C23  C22   180.00   0.0  0
 806  CONST_34  C26   C25  C23  C22   180.00   0.0  0
 806  CONST_35  C31   C30  C29  C22     0.00   0.0  0
 806  CONST_36  C32   C21  C22  C23   180.00   0.0  0
 806  CONST_37  C30   C29  C22  C23   180.00   0.0  0
 806  CONST_38  C27   C28  C24  C23     0.00   0.0  0
 806  CONST_39  C27   C26  C25  C23     0.00   0.0  0
 806  CONST_40  C32   C21  N21  C24   180.00   0.0  0
 806  CONST_41  C29   C22  C23  C24   180.00   0.0  0
 806  CONST_42  C26   C25  C23  C24     0.00   0.0  0
 806  CONST_43  C26   C27  C28  C24     0.00   0.0  0
 806  CONST_44  C29   C22  C23  C25     0.00   0.0  0
 806  CONST_45  C28   C24  C23  C25     0.00   0.0  0
 806  CONST_46  C28   C27  C26  C25     0.00   0.0  0
 806  CONST_47  C32   C21  C22  C29     0.00   0.0  0
 806  CONST_48  C32   C31  C30  C29     0.00   0.0  0
 806  CONST_49  C4    C3   C2   C1    180.00   0.0  0
 806  CONST_50  C10   C11  C2   C1    180.00   0.0  0
 806  CONST_51  C12   C6   C5   C4    180.00   0.0  0
 806  CONST_52  C12   C6   C7   C8    180.00   0.0  0
 806  CONST_53  C22   C21  N21  C12   180.00   0.0  0
 806  CONST_54  C32   C21  N21  C12     0.00   0.0  0
 806  CONST_55  C23   C24  N21  C12   180.00   0.0  0
 806  CONST_56  C28   C24  N21  C12     0.00   0.0  0
 806  CONST_57  O     C27  C28  C24   180.00   0.0  0
 806  CONST_58  O     C27  C26  C25   180.00   0.0  0
 806  CONST_59  H10   C10  C11  C2    180.00   0.0  0
 806  CONST_60  H11   C11  C2   C3    180.00   0.0  0
 806  CONST_61  H5    C5   C4   C3      0.00   0.0  0
 806  CONST_62  H8    C8   C9   C4    180.00   0.0  0
 806  CONST_63  H3    C3   C4   C5      0.00   0.0  0
 806  CONST_64  H7    C7   C6   C5    180.00   0.0  0
 806  CONST_65  H32   C32  C21  N21     0.00   0.0  0
 806  CONST_66  H28   C28  C24  N21     0.00   0.0  0
 806  CONST_67  H29   C29  C22  C21   180.00   0.0  0
 806  CONST_68  H31   C31  C32  C21   180.00   0.0  0
 806  CONST_69  H25   C25  C23  C22     0.00   0.0  0
 806  CONST_70  H30   C30  C29  C22   180.00   0.0  0
 806  CONST_71  H26   C26  C25  C23   180.00   0.0  0
 806  CONST_74  N42   C46  N41  C44     0.00   0.0  0
 806  CONST_75  C47   C46  N41  C44   180.00   0.0  0
 806  CONST_76  HN1   N1   C1   C2    180.00   0.0  0
 806  CONST_77  HN21  N2   C1   C2    180.00   0.0  0
 806  CONST_79  HN42  N42  C46  N41     0.00   0.0  0
 806  Var_01    N41   C43  C42  C41   -54.85  30.0  1
 806  Var_02    N41   C44  C45  C41    52.93  30.0  1
 806  Var_03    C44   N41  C43  C42    48.84  30.0  1
 806  Var_04    C45   C44  N41  C43   -47.82  30.0  1
 806  Var_05    N21   C12  C6   C5   -127.65  30.0  2
 806  Var_06    C21   N21  C12  C6   -121.49  30.0  2
 806  Var_07    C3    C2   C1   N1    -31.37  30.0  2
 806  Var_08    H471  C47  C46  N41   172.47  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 806  chir_01  C41  O  C42  C45  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 806  plan-1  C1    0.020
 806  plan-1  C2    0.020
 806  plan-1  C3    0.020
 806  plan-1  C4    0.020
 806  plan-1  C5    0.020
 806  plan-1  C6    0.020
 806  plan-1  C7    0.020
 806  plan-1  C8    0.020
 806  plan-1  C9    0.020
 806  plan-1  C10   0.020
 806  plan-1  C11   0.020
 806  plan-1  C12   0.020
 806  plan-1  H3    0.020
 806  plan-1  H5    0.020
 806  plan-1  H7    0.020
 806  plan-1  H8    0.020
 806  plan-1  H10   0.020
 806  plan-1  H11   0.020
 806  plan-2  C12   0.020
 806  plan-2  N21   0.020
 806  plan-2  C21   0.020
 806  plan-2  C22   0.020
 806  plan-2  C23   0.020
 806  plan-2  C24   0.020
 806  plan-2  C25   0.020
 806  plan-2  C26   0.020
 806  plan-2  C27   0.020
 806  plan-2  C28   0.020
 806  plan-2  C29   0.020
 806  plan-2  C30   0.020
 806  plan-2  C31   0.020
 806  plan-2  C32   0.020
 806  plan-2  O     0.020
 806  plan-2  H25   0.020
 806  plan-2  H26   0.020
 806  plan-2  H28   0.020
 806  plan-2  H29   0.020
 806  plan-2  H30   0.020
 806  plan-2  H31   0.020
 806  plan-2  H32   0.020
 806  plan-3  C43   0.020
 806  plan-3  N41   0.020
 806  plan-3  C44   0.020
 806  plan-3  C46   0.020
 806  plan-3  N42   0.020
 806  plan-3  C47   0.020
 806  plan-3  HN42  0.020
 806  plan-4  N1    0.020
 806  plan-4  C1    0.020
 806  plan-4  N2    0.020
 806  plan-4  C2    0.020
 806  plan-4  HN1   0.020
 806  plan-4  HN21  0.020
 806  plan-4  HN22  0.020

